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debug qsGW and qsGF

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This commit is contained in:
Pierre-Francois Loos 2021-03-27 15:03:54 +01:00
parent 210314bcd0
commit 114ac2d1d1
13 changed files with 114 additions and 314 deletions
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6
input/methods
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@ -1,5 +1,5 @@
# RHF UHF KS MOM # RHF UHF KS MOM
T F F F F T F F
# MP2* MP3 MP2-F12 # MP2* MP3 MP2-F12
F F F F F F
# CCD DCD CCSD CCSD(T) # CCD DCD CCSD CCSD(T)
@ -11,9 +11,9 @@
# RPA* RPAx* ppRPA # RPA* RPAx* ppRPA
F F F F F F
# G0F2* evGF2* qsGF2* G0F3 evGF3 # G0F2* evGF2* qsGF2* G0F3 evGF3
F F F F F F F T F F
# G0W0* evGW* qsGW* # G0W0* evGW* qsGW*
T F F F F F
# G0T0 evGT qsGT # G0T0 evGT qsGT
F F F F F F
# MCMP2 # MCMP2

8
input/options
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@ -1,5 +1,5 @@
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability # HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess stability
128 0.0000001 T 5 1 1 T F 1024 0.0000001 T 5 2 1 T F
# MP: # MP:
# CC: maxSCF thresh DIIS n_diis # CC: maxSCF thresh DIIS n_diis
@ -7,12 +7,12 @@
# spin: TDA singlet triplet spin_conserved spin_flip # spin: TDA singlet triplet spin_conserved spin_flip
F T T T T F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm # GF: maxSCF thresh DIIS n_diis lin eta renorm
256 0.00001 T 5 T 0.001 3 256 0.00001 T 5 T 0.0 3
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 # GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
256 0.00001 T 5 T 0.0 F F F F F 256 0.0000001 T 5 T 0.0 F F F F F
# ACFDT: AC Kx XBS # ACFDT: AC Kx XBS
F F T F F T
# BSE: BSE dBSE dTDA evDyn # BSE: BSE dBSE dTDA evDyn
T T T F F T T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift # MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T 1000000 100000 10 0.3 10000 1234 T

2
mol/h2.xyz
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@ -1,4 +1,4 @@
2 2
H 0.0 0.0 0.0 H 0.0 0.0 0.0
H 0.0 0.0 0.71 H 0.0 0.0 1.0

238
src/GF/G0W0.f90
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@ -1,238 +0,0 @@
subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
dBSE,dTDA,evDyn,singlet,triplet,linearize,eta, &
nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int,PHF,cHF,eHF,Vxc,eG0W0)
! Perform G0W0 calculation
implicit none
include 'parameters.h'
include 'quadrature.h'
! Input variables
logical,intent(in) :: doACFDT
logical,intent(in) :: exchange_kernel
logical,intent(in) :: doXBS
logical,intent(in) :: COHSEX
logical,intent(in) :: SOSEX
logical,intent(in) :: BSE
logical,intent(in) :: TDA_W
logical,intent(in) :: TDA
logical,intent(in) :: dBSE
logical,intent(in) :: dTDA
logical,intent(in) :: evDyn
logical,intent(in) :: singlet
logical,intent(in) :: triplet
logical,intent(in) :: linearize
double precision,intent(in) :: eta
integer,intent(in) :: nBas,nC,nO,nV,nR,nS
double precision,intent(in) :: ENuc
double precision,intent(in) :: ERHF
double precision,intent(in) :: ERI_AO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_MO(nBas,nBas,nBas,nBas)
double precision,intent(in) :: dipole_int(nBas,nBas,ncart)
double precision,intent(in) :: Vxc(nBas)
double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: cHF(nBas,nBas)
double precision,intent(in) :: PHF(nBas,nBas)
! Local variables
logical :: print_W = .true.
integer :: ispin
double precision :: EcRPA
double precision :: EcBSE(nspin)
double precision :: EcAC(nspin)
double precision :: EcGM
double precision,allocatable :: SigX(:)
double precision,allocatable :: SigC(:)
double precision,allocatable :: Z(:)
double precision,allocatable :: OmRPA(:)
double precision,allocatable :: XpY_RPA(:,:)
double precision,allocatable :: XmY_RPA(:,:)
double precision,allocatable :: rho_RPA(:,:,:)
double precision,allocatable :: eG0W0lin(:)
! Output variables
double precision :: eG0W0(nBas)
! Hello world
write(*,*)
write(*,*)'************************************************'
write(*,*)'| One-shot G0W0 calculation |'
write(*,*)'************************************************'
write(*,*)
! Initialization
EcRPA = 0d0
! SOSEX correction
if(SOSEX) then
write(*,*) 'SOSEX correction activated but BUG!'
stop
end if
! COHSEX approximation
if(COHSEX) then
write(*,*) 'COHSEX approximation activated!'
write(*,*)
end if
! TDA for W
if(TDA_W) then
write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
write(*,*)
end if
! TDA
if(TDA) then
write(*,*) 'Tamm-Dancoff approximation activated!'
write(*,*)
end if
! Spin manifold
ispin = 1
! Memory allocation
allocate(SigC(nBas),SigX(nBas),Z(nBas),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS),eG0W0lin(nBas))
!-------------------!
! Compute screening !
!-------------------!
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0, &
eHF,ERI_MO,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
if(print_W) call print_excitation('RPA@HF ',ispin,nS,OmRPA)
!--------------------------!
! Compute spectral weights !
!--------------------------!
call excitation_density(nBas,nC,nO,nR,nS,ERI_MO,XpY_RPA,rho_RPA)
!------------------------!
! Compute GW self-energy !
!------------------------!
call self_energy_exchange_diag(nBas,cHF,PHF,ERI_AO,SigX)
call self_energy_correlation_diag(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,EcGM,SigC)
!--------------------------------!
! Compute renormalization factor !
!--------------------------------!
call renormalization_factor(COHSEX,eta,nBas,nC,nO,nV,nR,nS,eHF,OmRPA,rho_RPA,Z)
!-----------------------------------!
! Solve the quasi-particle equation !
!-----------------------------------!
eG0W0lin(:) = eHF(:) + Z(:)*(SigX(:) + SigC(:) - Vxc(:))
! Linearized or graphical solution?
if(linearize) then
write(*,*) ' *** Quasiparticle energies obtained by linearization *** '
write(*,*)
eG0W0(:) = eG0W0lin(:)
else
write(*,*) ' *** Quasiparticle energies obtained by root search (experimental) *** '
write(*,*)
call QP_graph(nBas,nC,nO,nV,nR,nS,eta,eHF,SigX,Vxc,OmRPA,rho_RPA,eG0W0lin,eG0W0)
! Find all the roots of the QP equation if necessary
! call QP_roots(nBas,nC,nO,nV,nR,nS,eta,eHF,Omega,rho,eGWlin)
end if
! Compute the RPA correlation energy
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eG0W0,ERI_MO,OmRPA, &
rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
!--------------!
! Dump results !
!--------------!
call print_G0W0(nBas,nO,eHF,ENuc,ERHF,SigC,Z,eG0W0,EcRPA,EcGM)
! Deallocate memory
deallocate(SigC,Z,OmRPA,XpY_RPA,XmY_RPA,rho_RPA,eG0W0lin)
! Plot stuff
! call plot_GW(nBas,nC,nO,nV,nR,nS,eHF,eGW,OmRPA,rho_RPA)
! Perform BSE calculation
if(BSE) then
call Bethe_Salpeter(TDA_W,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,dipole_int,eHF,eG0W0,EcBSE)
if(exchange_kernel) then
EcBSE(1) = 0.5d0*EcBSE(1)
EcBSE(2) = 1.5d0*EcBSE(2)
end if
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy (singlet) =',EcBSE(1)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy (triplet) =',EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 correlation energy =',EcBSE(1) + EcBSE(2)
write(*,'(2X,A50,F20.10)') 'Tr@BSE@G0W0 total energy =',ENuc + ERHF + EcBSE(1) + EcBSE(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
! Compute the BSE correlation energy via the adiabatic connection
if(doACFDT) then
write(*,*) '--------------------------------------------------------------'
write(*,*) ' Adiabatic connection version of BSE@UG0W0 correlation energy '
write(*,*) '--------------------------------------------------------------'
write(*,*)
if(doXBS) then
write(*,*) '*** scaled screening version (XBS) ***'
write(*,*)
end if
call ACFDT(exchange_kernel,doXBS,.true.,TDA_W,TDA,BSE,singlet,triplet,eta,nBas,nC,nO,nV,nR,nS,ERI_MO,eHF,eG0W0,EcAC)
write(*,*)
write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (singlet) =',EcAC(1)
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (triplet) =',EcAC(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy =',EcAC(1) + EcAC(2)
write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 total energy =',ENuc + ERHF + EcAC(1) + EcAC(2)
write(*,*)'-------------------------------------------------------------------------------'
write(*,*)
end if
end if
end subroutine G0W0

23
src/GF/qsGF2.f90
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@ -64,6 +64,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
double precision,allocatable :: c(:,:) double precision,allocatable :: c(:,:)
double precision,allocatable :: cp(:,:) double precision,allocatable :: cp(:,:)
double precision,allocatable :: eGF2(:) double precision,allocatable :: eGF2(:)
double precision,allocatable :: eOld(:)
double precision,allocatable :: P(:,:) double precision,allocatable :: P(:,:)
double precision,allocatable :: F(:,:) double precision,allocatable :: F(:,:)
double precision,allocatable :: Fp(:,:) double precision,allocatable :: Fp(:,:)
@ -101,8 +102,8 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
! Memory allocation ! Memory allocation
allocate(eGF2(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), & allocate(eGF2(nBas),eOld(nbas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), & J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis)) error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
! Initialization ! Initialization
@ -112,6 +113,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
ispin = 1 ispin = 1
Conv = 1d0 Conv = 1d0
P(:,:) = PHF(:,:) P(:,:) = PHF(:,:)
eOld(:) = eHF(:)
eGF2(:) = eHF(:) eGF2(:) = eHF(:)
c(:,:) = cHF(:,:) c(:,:) = cHF(:,:)
F_diis(:,:) = 0d0 F_diis(:,:) = 0d0
@ -157,16 +159,15 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F) error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
Conv = maxval(abs(error))
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F) if(abs(rcond) > 1d-7) then
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
! Reset DIIS if required else
n_diis = 0
if(abs(rcond) < 1d-15) n_diis = 0 end if
! Diagonalize Hamiltonian in AO basis ! Diagonalize Hamiltonian in AO basis
@ -174,6 +175,12 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas,cp,eGF2) call diagonalize_matrix(nBas,cp,eGF2)
c = matmul(X,cp) c = matmul(X,cp)
SigCp = matmul(transpose(c),matmul(SigCp,c))
! Save quasiparticles energy for next cycle
Conv = maxval(abs(eGF2 - eOld))
eOld(:) = eGF2(:)
! Compute new density matrix in the AO basis ! Compute new density matrix in the AO basis

35
src/GF/qsUGF2.f90
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@ -75,6 +75,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
double precision,allocatable :: F_diis(:,:,:) double precision,allocatable :: F_diis(:,:,:)
double precision,allocatable :: c(:,:,:) double precision,allocatable :: c(:,:,:)
double precision,allocatable :: cp(:,:,:) double precision,allocatable :: cp(:,:,:)
double precision,allocatable :: eOld(:,:)
double precision,allocatable :: eGF2(:,:) double precision,allocatable :: eGF2(:,:)
double precision,allocatable :: P(:,:,:) double precision,allocatable :: P(:,:,:)
double precision,allocatable :: F(:,:,:) double precision,allocatable :: F(:,:,:)
@ -117,9 +118,10 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
nS_bb = nS(2) nS_bb = nS(2)
nS_sc = nS_aa + nS_bb nS_sc = nS_aa + nS_bb
allocate(eGF2(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), & allocate(eGF2(nBas,nspin),eOld(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin), &
J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin),SigCm(nBas,nBas,nspin), & Fp(nBas,nBas,nspin),J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin), &
Z(nBas,nspin),error(nBas,nBas,nspin),error_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin)) SigCm(nBas,nBas,nspin),Z(nBas,nspin),error(nBas,nBas,nspin),error_diis(nBasSq,max_diis,nspin), &
F_diis(nBasSq,max_diis,nspin))
! Initialization ! Initialization
@ -205,14 +207,14 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
do is=1,nspin if(minval(rcond(:)) > 1d-7) then
if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,error_diis(:,1:n_diis,is), & do is=1,nspin
F_diis(:,1:n_diis,is),error(:,:,is),F(:,:,is)) if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,error_diis(:,1:n_diis,is), &
end do F_diis(:,1:n_diis,is),error(:,:,is),F(:,:,is))
end do
! Reset DIIS if required else
n_diis = 0
if(minval(rcond(:)) < 1d-15) n_diis = 0 end if
! Transform Fock matrix in orthogonal basis ! Transform Fock matrix in orthogonal basis
@ -233,12 +235,23 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
c(:,:,is) = matmul(X(:,:),cp(:,:,is)) c(:,:,is) = matmul(X(:,:),cp(:,:,is))
end do end do
! Back-transform self-energy
do is=1,nspin
SigCp(:,:,is) = matmul(transpose(c(:,:,is)),matmul(SigCp(:,:,is),c(:,:,is)))
end do
! Compute density matrix ! Compute density matrix
do is=1,nspin do is=1,nspin
P(:,:,is) = matmul(c(:,1:nO(is),is),transpose(c(:,1:nO(is),is))) P(:,:,is) = matmul(c(:,1:nO(is),is),transpose(c(:,1:nO(is),is)))
end do end do
! Save quasiparticles energy for next cycle
Conv = maxval(abs(eGF2(:,:) - eOld(:,:)))
eOld(:,:) = eGF2(:,:)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute total energy ! Compute total energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------

10
src/HF/RHF.f90
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@ -127,11 +127,11 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F) if(abs(rcond) > 1d-7) then
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
! Reset DIIS if required else
n_diis = 0
if(abs(rcond) < 1d-15) n_diis = 0 end if
! Diagonalize Fock matrix ! Diagonalize Fock matrix

14
src/HF/UHF.f90
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@ -179,14 +179,14 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
do ispin=1,nspin if(minval(rcond(:)) > 1d-7) then
if(nO(ispin) > 1) call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,ispin), & do ispin=1,nspin
if(nO(ispin) > 1) call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis,err_diis(:,1:n_diis,ispin), &
F_diis(:,1:n_diis,ispin),err(:,:,ispin),F(:,:,ispin)) F_diis(:,1:n_diis,ispin),err(:,:,ispin),F(:,:,ispin))
end do end do
else
! Reset DIIS if required n_diis = 0
end if
if(minval(rcond(:)) < 1d-15) n_diis = 0
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute UHF energy ! Compute UHF energy

10
src/MBPT/evGW.f90
View File

@ -195,11 +195,11 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
else else
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW) if(abs(rcond) > 1d-7) then
call DIIS_extrapolation(rcond,nBas,nBas,n_diis,error_diis,e_diis,eGW-eOld,eGW)
! Reset DIIS if required else
n_diis = 0
if(abs(rcond) < 1d-15) n_diis = 0 endif
endif endif

11
src/MBPT/print_qsGW.f90
View File

@ -1,5 +1,4 @@
subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,T,V,J,K,F,SigC,Z, & subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigC,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
! Print one-electron energies and other stuff for qsGW ! Print one-electron energies and other stuff for qsGW
@ -23,10 +22,8 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,T,V,J,K,F,SigC,Z, &
double precision,intent(in) :: eHF(nBas) double precision,intent(in) :: eHF(nBas)
double precision,intent(in) :: eGW(nBas) double precision,intent(in) :: eGW(nBas)
double precision,intent(in) :: c(nBas) double precision,intent(in) :: c(nBas)
double precision,intent(in) :: P(nBas,nBas) double precision,intent(in) :: SigC(nBas,nBas)
double precision,intent(in) :: T(nBas,nBas),V(nBas,nBas) double precision,intent(in) :: Z(nBas)
double precision,intent(in) :: J(nBas,nBas),K(nBas,nBas),F(nBas,nBas)
double precision,intent(in) :: Z(nBas),SigC(nBas,nBas)
double precision,intent(in) :: dipole(ncart) double precision,intent(in) :: dipole(ncart)
! Local variables ! Local variables
@ -67,7 +64,7 @@ subroutine print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,T,V,J,K,F,SigC,Z, &
write(*,*)'-------------------------------------------------------------------------------' write(*,*)'-------------------------------------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------' write(*,*)'-------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO energy:',eGW(HOMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsGW HOMO energy:',eGW(HOMO)*HaToeV,' eV'
write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsGW LUMO energy:',eGW(LUMO)*HaToeV,' eV'

2
src/MBPT/print_qsUGW.f90
View File

@ -92,7 +92,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------' -------------------------------------------------'
write(*,'(2X,A10,I3)') 'Iteration ',nSCF write(*,'(2X,A10,I3)') 'Iteration ',nSCF
write(*,'(2X,A19,F15.5)')'max(|FPS - SPF|) = ',Conv write(*,'(2X,A14,F15.5)')'Convergence = ',Conv
write(*,*)'-------------------------------------------------------------------------------& write(*,*)'-------------------------------------------------------------------------------&
-------------------------------------------------' -------------------------------------------------'
write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV' write(*,'(2X,A30,F15.6,A3)') 'qsUGW HOMO energy:',maxval(HOMO(:))*HaToeV,' eV'

31
src/MBPT/qsGW.f90
View File

@ -69,6 +69,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
double precision,external :: trace_matrix double precision,external :: trace_matrix
double precision :: dipole(ncart) double precision :: dipole(ncart)
logical :: print_W = .true.
double precision,allocatable :: error_diis(:,:) double precision,allocatable :: error_diis(:,:)
double precision,allocatable :: F_diis(:,:) double precision,allocatable :: F_diis(:,:)
double precision,allocatable :: OmRPA(:) double precision,allocatable :: OmRPA(:)
@ -78,6 +79,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
double precision,allocatable :: c(:,:) double precision,allocatable :: c(:,:)
double precision,allocatable :: cp(:,:) double precision,allocatable :: cp(:,:)
double precision,allocatable :: eGW(:) double precision,allocatable :: eGW(:)
double precision,allocatable :: eOld(:)
double precision,allocatable :: P(:,:) double precision,allocatable :: P(:,:)
double precision,allocatable :: F(:,:) double precision,allocatable :: F(:,:)
double precision,allocatable :: Fp(:,:) double precision,allocatable :: Fp(:,:)
@ -136,9 +138,9 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
! Memory allocation ! Memory allocation
allocate(eGW(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), & allocate(eGW(nBas),eOld(nBas),c(nBas,nBas),cp(nBas,nBas),P(nBas,nBas),F(nBas,nBas),Fp(nBas,nBas), &
J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), & J(nBas,nBas),K(nBas,nBas),SigC(nBas,nBas),SigCp(nBas,nBas),SigCm(nBas,nBas),Z(nBas), &
OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), & OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS),rho_RPA(nBas,nBas,nS), &
error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis)) error(nBas,nBas),error_diis(nBasSq,max_diis),F_diis(nBasSq,max_diis))
! Initialization ! Initialization
@ -149,6 +151,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
Conv = 1d0 Conv = 1d0
P(:,:) = PHF(:,:) P(:,:) = PHF(:,:)
eGW(:) = eHF(:) eGW(:) = eHF(:)
eOld(:) = eHF(:)
c(:,:) = cHF(:,:) c(:,:) = cHF(:,:)
F_diis(:,:) = 0d0 F_diis(:,:) = 0d0
error_diis(:,:) = 0d0 error_diis(:,:) = 0d0
@ -181,6 +184,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, & call linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS,1d0,eGW,ERI_MO, &
OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA) OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
if(print_W) call print_excitation('RPA@qsGW ',ispin,nS,OmRPA)
endif endif
@ -211,21 +215,18 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:) F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:) + SigCp(:,:)
call matout(nBas,nBAs,SigCp)
! Compute commutator and convergence criteria ! Compute commutator and convergence criteria
error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F) error = matmul(F,matmul(P,S)) - matmul(matmul(S,P),F)
Conv = maxval(abs(error))
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F) if(abs(rcond) > 1d-7) then
call DIIS_extrapolation(rcond,nBasSq,nBasSq,n_diis,error_diis,F_diis,error,F)
! Reset DIIS if required else
n_diis = 0
if(abs(rcond) < 1d-15) n_diis = 0 end if
! Diagonalize Hamiltonian in AO basis ! Diagonalize Hamiltonian in AO basis
@ -233,6 +234,12 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
cp(:,:) = Fp(:,:) cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas,cp,eGW) call diagonalize_matrix(nBas,cp,eGW)
c = matmul(X,cp) c = matmul(X,cp)
SigCp = matmul(transpose(c),matmul(SigCp,c))
! Save quasiparticles energy for next cycle
Conv = maxval(abs(eGW - eOld))
eOld(:) = eGW(:)
! Compute new density matrix in the AO basis ! Compute new density matrix in the AO basis
@ -265,7 +272,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOSE
! Print results ! Print results
call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole) call dipole_moment(nBas,P,nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,T,V,J,K,F,SigCp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole) call print_qsGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,SigCp,Z,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,dipole)
enddo enddo
!------------------------------------------------------------------------ !------------------------------------------------------------------------

38
src/MBPT/qsUGW.f90
View File

@ -92,6 +92,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
double precision,allocatable :: c(:,:,:) double precision,allocatable :: c(:,:,:)
double precision,allocatable :: cp(:,:,:) double precision,allocatable :: cp(:,:,:)
double precision,allocatable :: eGW(:,:) double precision,allocatable :: eGW(:,:)
double precision,allocatable :: eOld(:,:)
double precision,allocatable :: P(:,:,:) double precision,allocatable :: P(:,:,:)
double precision,allocatable :: F(:,:,:) double precision,allocatable :: F(:,:,:)
double precision,allocatable :: Fp(:,:,:) double precision,allocatable :: Fp(:,:,:)
@ -154,10 +155,11 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
nS_bb = nS(2) nS_bb = nS(2)
nS_sc = nS_aa + nS_bb nS_sc = nS_aa + nS_bb
allocate(eGW(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin),Fp(nBas,nBas,nspin), & allocate(eGW(nBas,nspin),eOld(nBas,nspin),c(nBas,nBas,nspin),cp(nBas,nBas,nspin),P(nBas,nBas,nspin),F(nBas,nBas,nspin), &
J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin),SigCm(nBas,nBas,nspin), & Fp(nBas,nBas,nspin),J(nBas,nBas,nspin),K(nBas,nBas,nspin),SigC(nBas,nBas,nspin),SigCp(nBas,nBas,nspin), &
Z(nBas,nspin),OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc),rho_RPA(nBas,nBas,nS_sc,nspin), & SigCm(nBas,nBas,nspin),Z(nBas,nspin),OmRPA(nS_sc),XpY_RPA(nS_sc,nS_sc),XmY_RPA(nS_sc,nS_sc), &
error(nBas,nBas,nspin),error_diis(nBasSq,max_diis,nspin),F_diis(nBasSq,max_diis,nspin)) rho_RPA(nBas,nBas,nS_sc,nspin),error(nBas,nBas,nspin),error_diis(nBasSq,max_diis,nspin), &
F_diis(nBasSq,max_diis,nspin))
! Initialization ! Initialization
@ -167,6 +169,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
Conv = 1d0 Conv = 1d0
P(:,:,:) = PHF(:,:,:) P(:,:,:) = PHF(:,:,:)
eGW(:,:) = eHF(:,:) eGW(:,:) = eHF(:,:)
eOld(:,:) = eHF(:,:)
c(:,:,:) = cHF(:,:,:) c(:,:,:) = cHF(:,:,:)
F_diis(:,:,:) = 0d0 F_diis(:,:,:) = 0d0
error_diis(:,:,:) = 0d0 error_diis(:,:,:) = 0d0
@ -268,14 +271,14 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
! DIIS extrapolation ! DIIS extrapolation
n_diis = min(n_diis+1,max_diis) n_diis = min(n_diis+1,max_diis)
do is=1,nspin if(minval(rcond(:)) > 1d-7) then
if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,error_diis(:,1:n_diis,is), & do is=1,nspin
F_diis(:,1:n_diis,is),error(:,:,is),F(:,:,is)) if(nO(is) > 1) call DIIS_extrapolation(rcond(is),nBasSq,nBasSq,n_diis,error_diis(:,1:n_diis,is), &
end do F_diis(:,1:n_diis,is),error(:,:,is),F(:,:,is))
end do
! Reset DIIS if required else
n_diis = 0
if(minval(rcond(:)) < 1d-15) n_diis = 0 end if
! Transform Fock matrix in orthogonal basis ! Transform Fock matrix in orthogonal basis
@ -296,12 +299,23 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,SOS
c(:,:,is) = matmul(X(:,:),cp(:,:,is)) c(:,:,is) = matmul(X(:,:),cp(:,:,is))
end do end do
! Back-transform self-energy
do is=1,nspin
SigCp(:,:,is) = matmul(transpose(c(:,:,is)),matmul(SigCp(:,:,is),c(:,:,is)))
end do
! Compute density matrix ! Compute density matrix
do is=1,nspin do is=1,nspin
P(:,:,is) = matmul(c(:,1:nO(is),is),transpose(c(:,1:nO(is),is))) P(:,:,is) = matmul(c(:,1:nO(is),is),transpose(c(:,1:nO(is),is)))
end do end do
! Save quasiparticles energy for next cycle
Conv = maxval(abs(eGW(:,:) - eOld(:,:)))
eOld(:,:) = eGW(:,:)
!------------------------------------------------------------------------ !------------------------------------------------------------------------
! Compute total energy ! Compute total energy
!------------------------------------------------------------------------ !------------------------------------------------------------------------